Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/5491
Título: | Modelling molecular transformations in ferroelectric polymers induced by mechanical and electric means |
Autor(es): | Correia, Helena M. G. Ramos, Marta M. D. |
Palavras-chave: | Atomistic modeling Monomer inversion Poling Stretching Atomistic modelling PVDF |
Data: | Ago-2006 |
Editora: | Taylor and Francis |
Revista: | Ferroelectrics |
Citação: | "Ferroelectrics". ISSN 0015-0193. 338 (2006) 179-184. |
Resumo(s): | We describe a new approach to model the dynamical structural modifications of ferroelectric polymer molecules induced by uniaxial stretching and by the application of electric fields of various strengths and orientations. Our approach combines a self-consistent quantum mechanical method with molecular dynamics, removing the need to use inter-atomic potentials in the dynamic calculations. Here we present results obtained for individual molecules of poly(vinylidene fluoride) in its alpha and beta form. The effects of structural disorder due to the presence of inverted monomer units in a “headto- head” and “tail-to-tail” position are also discussed. |
Tipo: | Artigo em ata de conferência |
URI: | https://hdl.handle.net/1822/5491 |
DOI: | 10.1080/00150190600737446 |
ISSN: | 0015-0193 1563-5112 |
Versão da editora: | http://taylorandfrancis.metapress.com/media/ 9h0b3q312l1qule8ac5v/contributions/h/2/3/5/ h2351181k3u35127.pdf |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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repos-A48.pdf | F338a | 503,33 kB | Adobe PDF | Ver/Abrir |